14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C44H27N3S — CID 138513286

About 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513286) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 138513286
• Molecular Formula: C44H27N3S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.19
• IUPAC Name: 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-n4c(-c5ccccc5)nc5ccccc54)cc2)c2sc4ccccc4c23)cc1
• InChI: InChI=1S/C44H27N3S/c1-3-13-29(14-4-1)42-35-27-34(43-41(33-18-8-12-22-39(33)48-43)40(35)32-17-7-9-19-36(32)45-42)28-23-25-31(26-24-28)47-38-21-11-10-20-37(38)46-44(47)30-15-5-2-6-16-30/h1-27H
• InChIKey: CUIJCNUVYOIZGL-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513286) is 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-n4c(-c5ccccc5)nc5ccccc54)cc2)c2sc4ccccc4c23)cc1.

What is the InChIKey of 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is CUIJCNUVYOIZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-3-13-29(14-4-1)42-35-27-34(43-41(33-18-8-12-22-39(33)48-43)40(35)32-17-7-9-19-36(32)45-42)28-23-25-31(26-24-28)47-38-21-11-10-20-37(38)46-44(47)30-15-5-2-6-16-30/h1-27H.

What are the key properties of 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 629.79 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).